1-(4-nitrophenyl)-4-[6-[(1S,3S)-3-[6-[4-(4-nitrophenyl)-3-oxobutyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]butan-2-one

C34H34N6O6 — CID 144928571

IUPAC1-(4-nitrophenyl)-4-[6-[(1S,3S)-3-[6-[4-(4-nitrophenyl)-3-oxobutyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]butan-2-one
SMILESO=C(CCc1ccc([C@H]2CCC[C@H](c3ccc(CCC(=O)Cc4ccc([N+](=O)[O-])cc4)nn3)C2)nn1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C34H34N6O6/c41-31(20-23-4-12-29(13-5-23)39(43)44)16-8-27-10-18-33(37-35-27)25-2-1-3-26(22-25)34-19-11-28(36-38-34)9-17-32(42)21-24-6-14-30(15-7-24)40(45)46/h4-7,10-15,18-19,25-26H,1-3,8-9,16-17,20-22H2/t25-,26-/m0/s1
InChIKeyTWONONHWKRNHNH-UIOOFZCWSA-N
MW622.68 g/mol
LogP6.01
Rot. Bonds14

About 1-(4-nitrophenyl)-4-[6-[(1S,3S)-3-[6-[4-(4-nitrophenyl)-3-oxobutyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]butan-2-one

1-(4-nitrophenyl)-4-[6-[(1S,3S)-3-[6-[4-(4-nitrophenyl)-3-oxobutyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]butan-2-one (PubChem CID 144928571) has the molecular formula C34H34N6O6 and a molecular weight of 622.68 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-4-[6-[(1S,3S)-3-[6-[4-(4-nitrophenyl)-3-oxobutyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]butan-2-one.

Molecular Properties

Compound Name1-(4-nitrophenyl)-4-[6-[(1S,3S)-3-[6-[4-(4-nitrophenyl)-3-oxobutyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]butan-2-one
PubChem CID144928571
Molecular FormulaC34H34N6O6
Molecular Weight622.68 g/mol
Exact Mass622.25
IUPAC Name1-(4-nitrophenyl)-4-[6-[(1S,3S)-3-[6-[4-(4-nitrophenyl)-3-oxobutyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]butan-2-one
SMILESO=C(CCc1ccc([C@H]2CCC[C@H](c3ccc(CCC(=O)Cc4ccc([N+](=O)[O-])cc4)nn3)C2)nn1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C34H34N6O6/c41-31(20-23-4-12-29(13-5-23)39(43)44)16-8-27-10-18-33(37-35-27)25-2-1-3-26(22-25)34-19-11-28(36-38-34)9-17-32(42)21-24-6-14-30(15-7-24)40(45)46/h4-7,10-15,18-19,25-26H,1-3,8-9,16-17,20-22H2/t25-,26-/m0/s1
InChIKeyTWONONHWKRNHNH-UIOOFZCWSA-N
XLogP6.01
TPSA171.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[6-[3-[6-(3-oxopentyl)pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]pentan-3-one
CID 123771926
5-(4-nitrophenyl)-4-oxopentanoic acid
CID 54077225
2-(4-methylsulfonylphenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-methylsulfonylphenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
CID 129136054
2-(4-cyanophenyl)-N-[6-[(1S,3S)-3-[6-[[2-(4-cyanophenyl)acetyl]amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
CID 129136014
N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 4249885
potassium 2-(4-nitrophenyl)acetate
CID 15261201
N-cyclohexyl-N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 71897935
4-(4-nitrophenyl)-3-oxobutanoic acid
CID 90710883
N-[(E)-2-bicyclo[2.2.1]heptanylideneamino]-2-(4-nitrophenyl)acetamide
CID 6090239
2-(4-nitrophenyl)-N-[(1R)-2-oxocyclopentyl]acetamide
CID 58413628
2-cyclopentyl-5-nitropyridine
CID 58049556
N-(2,3-dimethylcyclohexyl)-2-(4-nitrophenyl)acetamide
CID 51165974

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-4-[6-[(1S,3S)-3-[6-[4-(4-nitrophenyl)-3-oxobutyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]butan-2-one?
The IUPAC name of 1-(4-nitrophenyl)-4-[6-[(1S,3S)-3-[6-[4-(4-nitrophenyl)-3-oxobutyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]butan-2-one (CID 144928571) is 1-(4-nitrophenyl)-4-[6-[(1S,3S)-3-[6-[4-(4-nitrophenyl)-3-oxobutyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]butan-2-one.
What is the SMILES notation for 1-(4-nitrophenyl)-4-[6-[(1S,3S)-3-[6-[4-(4-nitrophenyl)-3-oxobutyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]butan-2-one?
The canonical SMILES for 1-(4-nitrophenyl)-4-[6-[(1S,3S)-3-[6-[4-(4-nitrophenyl)-3-oxobutyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]butan-2-one is O=C(CCc1ccc([C@H]2CCC[C@H](c3ccc(CCC(=O)Cc4ccc([N+](=O)[O-])cc4)nn3)C2)nn1)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-4-[6-[(1S,3S)-3-[6-[4-(4-nitrophenyl)-3-oxobutyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]butan-2-one?
The InChIKey is TWONONHWKRNHNH-UIOOFZCWSA-N. The full InChI is InChI=1S/C34H34N6O6/c41-31(20-23-4-12-29(13-5-23)39(43)44)16-8-27-10-18-33(37-35-27)25-2-1-3-26(22-25)34-19-11-28(36-38-34)9-17-32(42)21-24-6-14-30(15-7-24)40(45)46/h4-7,10-15,18-19,25-26H,1-3,8-9,16-17,20-22H2/t25-,26-/m0/s1.
What are the key properties of 1-(4-nitrophenyl)-4-[6-[(1S,3S)-3-[6-[4-(4-nitrophenyl)-3-oxobutyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]butan-2-one?
1-(4-nitrophenyl)-4-[6-[(1S,3S)-3-[6-[4-(4-nitrophenyl)-3-oxobutyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]butan-2-one has a molecular weight of 622.68 g/mol, XLogP of 6.01, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-4-[6-[(1S,3S)-3-[6-[4-(4-nitrophenyl)-3-oxobutyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]butan-2-one is sourced from PubChem (CID 144928571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).